CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101009_s0 (1067)

Formula C₁₈H₁₆N₂O₂

MW 292.34

InChIKey HIRPMCAAOWFCHY-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 2.4365

PSA 49.41

MR 90.2297

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.74033

PM7_Total_Energy_ev -3389.46654

PM7_Electronic_Energy_ev -26242.58368

PM7_Dipole_Debye 6.59298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 287.81

PM7_COSMO_Volue_cubic_ang 343.16

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 8.722

PM7_Global_Hardness_ev 4.361

PM7_Global_Softness_ev 0.22930520522815867

PM7_Chemical_Potential_ev -4.855

PM7_Electronigativity_ev 4.855

PM7_Back_Donation_Energy_ev -1.09025

PM7_Electrophilicity_ev 2.7024793625315295

OPENEYE_Name (1~{R},10~{R})-12-methyl-1-phenyl-8,12-diazatricyclo[8.2.1.0^{2,7}]trideca-2,4,6-triene-9,11-dione

SMILES c1ccc(cc1)C23c4ccccc4NC(=O)C(C2)C(=O)N3C

Canonical_SMILES O=C1Nc2ccccc2[C@@]2(C[C@H]1C(=O)N2C)c1ccccc1

InChI 1/C18H16N2O2/c1-20-17(22)13-11-18(20,12-7-3-2-4-8-12)14-9-5-6-10-15(14)19-16(13)21/h2-10,13H,11H2,1H3,(H,19,21)/f/h19H

InChI_3D 1S/C18H16N2O2/c1-20-17(22)13-11-18(20,12-7-3-2-4-8-12)14-9-5-6-10-15(14)19-16(13)21/h2-10,13H,11H2,1H3,(H,19,21)/t13-,18-/m1/s1

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,9,15,10,16,11,12,13,14,17,19,20,21,22/E:(3,4)(7,8)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s13s14s15;s10s11s15;;s12s13;s14s17s18;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s18;s18;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.3958,2.6378,0;-2.9836,3.4468,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4013,2.7423,0;-3.9781,3.3423,0;0,2.0104,0;-.9945,3.6559,0;-4.3848,2.4287,0;-5.7861,1.4107,0;-7.7317,.9971,0;-6.7806,2.3061,0;-6.7806,1.3061,0;0,3.7604,0;-9.3194,1.8061,0;-5.3793,2.3242,0;-8.3194,1.8061,0;-5.1983,.6017,0;-8.0407,.0461,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5991,2.181,0;-2.7802,3.9036,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.1074,2.3378,0;-4.272,3.7468,0;-6.6767,2.7952,0;-6.2833,2.2539,0;-6.6767,.8171,0;-9.3194,1.3061,0;-9.3194,2.3061,0;-9.8194,1.8061,0;-5.6732,2.7287,0;

Duplicates CHEMBL101009_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101009_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101009_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101009_s0.sdf

Formula	C₁₈H₁₆N₂O₂
MW	292.34
InChIKey	HIRPMCAAOWFCHY-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	2.4365
PSA	49.41
MR	90.2297
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.74033
PM7_Total_Energy_ev	-3389.46654
PM7_Electronic_Energy_ev	-26242.58368
PM7_Dipole_Debye	6.59298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	287.81
PM7_COSMO_Volue_cubic_ang	343.16
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	8.722
PM7_Global_Hardness_ev	4.361
PM7_Global_Softness_ev	0.22930520522815867
PM7_Chemical_Potential_ev	-4.855
PM7_Electronigativity_ev	4.855
PM7_Back_Donation_Energy_ev	-1.09025
PM7_Electrophilicity_ev	2.7024793625315295
OPENEYE_Name	(1~{R},10~{R})-12-methyl-1-phenyl-8,12-diazatricyclo[8.2.1.0^{2,7}]trideca-2,4,6-triene-9,11-dione
SMILES	c1ccc(cc1)C23c4ccccc4NC(=O)C(C2)C(=O)N3C
Canonical_SMILES	O=C1Nc2ccccc2[C@@]2(C[C@H]1C(=O)N2C)c1ccccc1
InChI	1/C18H16N2O2/c1-20-17(22)13-11-18(20,12-7-3-2-4-8-12)14-9-5-6-10-15(14)19-16(13)21/h2-10,13H,11H2,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C18H16N2O2/c1-20-17(22)13-11-18(20,12-7-3-2-4-8-12)14-9-5-6-10-15(14)19-16(13)21/h2-10,13H,11H2,1H3,(H,19,21)/t13-,18-/m1/s1
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,9,15,10,16,11,12,13,14,17,19,20,21,22/E:(3,4)(7,8)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s13s14s15;s10s11s15;;s12s13;s14s17s18;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s18;s18;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.3958,2.6378,0;-2.9836,3.4468,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4013,2.7423,0;-3.9781,3.3423,0;0,2.0104,0;-.9945,3.6559,0;-4.3848,2.4287,0;-5.7861,1.4107,0;-7.7317,.9971,0;-6.7806,2.3061,0;-6.7806,1.3061,0;0,3.7604,0;-9.3194,1.8061,0;-5.3793,2.3242,0;-8.3194,1.8061,0;-5.1983,.6017,0;-8.0407,.0461,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5991,2.181,0;-2.7802,3.9036,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.1074,2.3378,0;-4.272,3.7468,0;-6.6767,2.7952,0;-6.2833,2.2539,0;-6.6767,.8171,0;-9.3194,1.3061,0;-9.3194,2.3061,0;-9.8194,1.8061,0;-5.6732,2.7287,0;
Duplicates	CHEMBL101009_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101009_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101009_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101009_s0.sdf